Natural Products Research

Over the past decade, ACD/Labs has collaborated with many organizations within the natural products industry, always remaining cognizant of the important role that natural products play in the development of good drug candidates and cosmetic ingredients. Additionally, the large chemical diversity of these compounds also provides immense value to other chemical industries. The time-consuming nature of the isolation and characterization of natural products means the need for effective separation, dereplication, and elucidation methods are in high demand. ACD/Labs provides software solutions that can greatly increase the throughput of your natural products laboratory.

Structure Elucidation of Unknown Products

Determining the chemical structure of an unknown natural product is a daunting task. ACD/Structure Elucidator Suite incorporates data from NMR and other analytical techniques to improve and accelerate the elucidation process, while providing unbiased evaluation of all possible structures. Structure Elucidator also stores the experimental data, elucidation analysis, and notes in a fully searchable database, allowing for easy reporting and the ability to leverage knowledge within an organization.

Dereplicate Known Compounds with Efficient Searching and Databasing

Dereplication of compounds ensures resources are allocated to characterize and evaluate only active compounds which have not previously been discovered and/or studied. The internal library of Structure Elucidator contains over 2 million structural fragments from ~410,000 compounds, allowing an extensive search for dereplication prior to the start of an elucidation. Learn more in our application note: "Dereplication of a Natural Product by NMR: A Three Stage Approach".

To help find natural product components in chromatographic samples, ACD/MS Workbook Suite has the capability import and process LC/MS data acquired with low or high mass accuracy and resolution. The IntelliXtract™ feature allows analysts to easily find all relevant components, automatically resolving overlapping peaks and identifying co-eluting compounds. Libraries of pertinent spectra can be built and searched to facilitate dereplication.

How our customers have benefited from our solutions

A dereplication protocol using a database of high-resolution MS and MS/MS spectra and ACD/Labs' spectral-matching technology was published in the Journal of Natural Products.